Materials Data on Yb6U3O17 by Materials Project

Abstract

U3Yb6O17 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent U+5.33+ sites. In the first U+5.33+ site, U+5.33+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.07–2.43 Å. In the second U+5.33+ site, U+5.33+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.12–2.34 Å. There are three inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Yb–O bond distances ranging from 2.33–2.46 Å. In the second Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Yb–O bond distances ranging from 2.31–2.38 Å. In the third Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Yb–O bond distances ranging from 2.31–2.39 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to one U+5.33+ and three Yb3+ atoms to form a mixture of edge and corner-sharing OYb3U tetrahedra. In the second O2- site, O2- is bonded to two U+5.33+ and two Yb3+ atoms to form a mixture of distorted edge and corner-sharing OYb2U2 tetrahedra. In the third O2- site, O2- is bonded to two U+5.33+ and two equivalent Yb3+ atoms to form a mixture of edge and corner-sharing OYb2U2 tetrahedra. In the fourth O2- site, O2- is bonded to two U+5.33+ and two equivalent Yb3+ atoms to form a mixture of edge and corner-sharing OYb2U2 tetrahedra. In the fifth O2- site, O2- is bonded to one U+5.33+ and three Yb3+ atoms to form OYb3U tetrahedra that share corners with fourteen OYb3U tetrahedra and edges with six OYb2U2 tetrahedra. In the sixth O2- site, O2- is bonded to one U+5.33+ and three Yb3+ atoms to form a mixture of distorted edge and corner-sharing OYb3U tetrahedra. In the seventh O2- site, O2- is bonded to four Yb3+ atoms to form a mixture of edge and corner-sharing OYb4 tetrahedra. In the eighth O2- site, O2- is bonded to one U+5.33+ and three Yb3+ atoms to form distorted OYb3U tetrahedra that share corners with fifteen OYb2U2 tetrahedra and edges with five OYb3U tetrahedra. In the ninth O2- site, O2- is bonded to two U+5.33+ and two Yb3+ atoms to form OYb2U2 tetrahedra that share corners with fifteen OYb2U2 tetrahedra and edges with six OYb3U tetrahedra.